4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

C62H86N10O20S — CID 59998080

About 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 59998080) has the molecular formula C62H86N10O20S and a molecular weight of 1323.49 g/mol. Its IUPAC name is 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• PubChem CID: 59998080
• Molecular Formula: C62H86N10O20S
• Molecular Weight: 1323.49 g/mol
• Exact Mass: 1322.57
• IUPAC Name: 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• SMILES: [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)C([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(N3CCN(c4cc(C)c(OCCCCCCCOC)c(C)c4)CC3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O
• InChI: InChI=1S/C62H86N10O20S/c1-34-24-41(25-35(2)55(34)89-23-11-9-7-8-10-22-88-6)70-20-18-69(19-21-70)40-15-13-39(14-16-40)56(80)65-44-28-42(74)30-64-60(84)53-54(79)36(3)32-72(53)62(86)52(48(78)31-63-5)68-59(83)51(47(77)26-38-12-17-46(76)49(27-38)90-93-92-91-87)67-58(82)45-29-43(75)33-71(45)61(85)50(37(4)73)66-57(44)81/h12-17,24-25,27,36-37,42-45,47-48,50-54,73-79,87H,7-11,18-23,26,28-33H2,1-4,6H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t36?,37?,42-,43?,44-,45?,47+,48+,50?,51?,52-,53?,54-/m0/s1
• InChIKey: HPDXCJUKMJQILP-RHUDYBPZSA-N
• XLogP: -0.46
• TPSA: 404.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.49
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The IUPAC name of 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 59998080) is 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

What is the SMILES notation for 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The canonical SMILES for 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)C([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(N3CCN(c4cc(C)c(OCCCCCCCOC)c(C)c4)CC3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O.

What is the InChIKey of 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The InChIKey is HPDXCJUKMJQILP-RHUDYBPZSA-N. The full InChI is InChI=1S/C62H86N10O20S/c1-34-24-41(25-35(2)55(34)89-23-11-9-7-8-10-22-88-6)70-20-18-69(19-21-70)40-15-13-39(14-16-40)56(80)65-44-28-42(74)30-64-60(84)53-54(79)36(3)32-72(53)62(86)52(48(78)31-63-5)68-59(83)51(47(77)26-38-12-17-46(76)49(27-38)90-93-92-91-87)67-58(82)45-29-43(75)33-71(45)61(85)50(37(4)73)66-57(44)81/h12-17,24-25,27,36-37,42-45,47-48,50-54,73-79,87H,7-11,18-23,26,28-33H2,1-4,6H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t36?,37?,42-,43?,44-,45?,47+,48+,50?,51?,52-,53?,54-/m0/s1.

What are the key properties of 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1323.49 g/mol, XLogP of -0.46, 23 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]-N-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 59998080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).